|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HCO (Formyl radical)
2A' CS
1910171554
InChI=1S/CHO/c1-2/h1H INChIKey=CFHIDWOYWUOIHU-UHFFFAOYSA-N
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0594 |
0.5701 |
0.0000 |
|
0.5732 |
0.0014 |
0.0000 |
| H2 |
-0.8312 |
1.2312 |
0.0000 |
|
1.1409 |
-0.9514 |
0.0000 |
| O3 |
0.0594 |
-0.5815 |
0.0000 |
|
-0.5725 |
0.1178 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
O3 |
| C1 |
|
1.1091 |
1.1516 |
| H2 |
1.1091 |
| 2.0196 |
| O3 |
1.1516 |
2.0196 |
|
Maximum atom distance is 2.0196Å
between atoms H2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
O3 |
126.587 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.